(3aS,6aR)-2-(1H-imidazole-5-carbonyl)-5-propan-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C13H18N4O2 — CID 134689477

IUPAC(3aS,6aR)-2-(1H-imidazole-5-carbonyl)-5-propan-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCC(C)N1C[C@H]2CN(C(=O)c3cnc[nH]3)C[C@H]2C1=O
InChIInChI=1S/C13H18N4O2/c1-8(2)17-5-9-4-16(6-10(9)12(17)18)13(19)11-3-14-7-15-11/h3,7-10H,4-6H2,1-2H3,(H,14,15)/t9-,10-/m1/s1
InChIKeyNECSLVXXMVQJMO-NXEZZACHSA-N
MW262.31 g/mol
LogP0.35
Rot. Bonds2

About (3aS,6aR)-2-(1H-imidazole-5-carbonyl)-5-propan-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aS,6aR)-2-(1H-imidazole-5-carbonyl)-5-propan-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 134689477) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is (3aS,6aR)-2-(1H-imidazole-5-carbonyl)-5-propan-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aS,6aR)-2-(1H-imidazole-5-carbonyl)-5-propan-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID134689477
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name(3aS,6aR)-2-(1H-imidazole-5-carbonyl)-5-propan-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCC(C)N1C[C@H]2CN(C(=O)c3cnc[nH]3)C[C@H]2C1=O
InChIInChI=1S/C13H18N4O2/c1-8(2)17-5-9-4-16(6-10(9)12(17)18)13(19)11-3-14-7-15-11/h3,7-10H,4-6H2,1-2H3,(H,14,15)/t9-,10-/m1/s1
InChIKeyNECSLVXXMVQJMO-NXEZZACHSA-N
XLogP0.35
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(1H-imidazole-5-carbonyl)-5-propan-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aS,6aR)-2-(1H-imidazole-5-carbonyl)-5-propan-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 134689477) is (3aS,6aR)-2-(1H-imidazole-5-carbonyl)-5-propan-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aS,6aR)-2-(1H-imidazole-5-carbonyl)-5-propan-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aS,6aR)-2-(1H-imidazole-5-carbonyl)-5-propan-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is CC(C)N1C[C@H]2CN(C(=O)c3cnc[nH]3)C[C@H]2C1=O.
What is the InChIKey of (3aS,6aR)-2-(1H-imidazole-5-carbonyl)-5-propan-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is NECSLVXXMVQJMO-NXEZZACHSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-8(2)17-5-9-4-16(6-10(9)12(17)18)13(19)11-3-14-7-15-11/h3,7-10H,4-6H2,1-2H3,(H,14,15)/t9-,10-/m1/s1.
What are the key properties of (3aS,6aR)-2-(1H-imidazole-5-carbonyl)-5-propan-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aS,6aR)-2-(1H-imidazole-5-carbonyl)-5-propan-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 262.31 g/mol, XLogP of 0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(1H-imidazole-5-carbonyl)-5-propan-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 134689477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).